Structure of PDB 6x0k Chain E Binding Site BS01

Receptor Information
>6x0k Chain E (length=441) Species: 330879 (Aspergillus fumigatus Af293) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNQPKICFLERQKQF
AWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLS
TFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTV
RSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPA
LLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDD
SPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVRLELIEEIYND
MYLQRVKNPDETQWQHRILPERKITRVEHHGPQSRMRIHLKSSKPKETLE
VDALMVATGYNRNAHERLLSKVQHLRPTGQDQWKPHRDYRVEMDPSKVSS
EAGIWLQGCNERTHGLSDSLLSVLAVRGGEMVQSIFGEQLE
Ligand information
Ligand IDFDA
InChIInChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyYPZRHBJKEMOYQH-UYBVJOGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
FormulaC27 H35 N9 O15 P2
NameDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000095099885
PDB chain6x0k Chain E Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6x0k Trapping conformational states of a flavin-dependent N -monooxygenase in crystallo reveals protein and flavin dynamics.
Resolution2.231 Å
Binding residue
(original residue number in PDB)		G46 G48 P49 A50 E83 R84 W90 H91 M94 M101 Q102 I103 R144 E166 E167 V168 I210 G211 Y407 S466 L467 L468
Binding residue
(residue number reindexed from 1)		G16 G18 P19 A20 E45 R46 W52 H53 M56 M63 Q64 I65 R106 E128 E129 V130 I172 G173 Y360 S419 L420 L421
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.196: L-ornithine N(5)-monooxygenase [NAD(P)H].
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0004499 N,N-dimethylaniline monooxygenase activity
GO:0005506 iron ion binding
GO:0031172 ornithine N5-monooxygenase activity
GO:0070401 NADP+ binding
Biological Process
GO:0006696 ergosterol biosynthetic process
GO:0006879 intracellular iron ion homeostasis
GO:0009058 biosynthetic process
GO:0010106 cellular response to iron ion starvation
GO:0019290 siderophore biosynthetic process
GO:0031169 ferrichrome biosynthetic process
GO:0033214 siderophore-dependent iron import into cell
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6x0k, PDBe:6x0k, PDBj:6x0k
PDBsum6x0k
PubMed32723870
UniProtE9QYP0|SIDA_ASPFU L-ornithine N(5)-monooxygenase (Gene Name=sidA)

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